2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C17H30F2O7S — CID 126684416

IUPAC2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCCOC(=O)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C17H30F2O7S/c1-14(2,3)11-16(7,15(4,5)6)12(20)25-9-8-10-26-13(21)17(18,19)27(22,23)24/h8-11H2,1-7H3,(H,22,23,24)
InChIKeyKMYMDLCGVWTNQN-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.43
Rot. Bonds8

About 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 126684416) has the molecular formula C17H30F2O7S and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID126684416
Molecular FormulaC17H30F2O7S
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCCOC(=O)C(F)(F)S(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C17H30F2O7S/c1-14(2,3)11-16(7,15(4,5)6)12(20)25-9-8-10-26-13(21)17(18,19)27(22,23)24/h8-11H2,1-7H3,(H,22,23,24)
InChIKeyKMYMDLCGVWTNQN-UHFFFAOYSA-N
XLogP3.43
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 89412914
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 126684416) is 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC(C)(C)CC(C)(C(=O)OCCCOC(=O)C(F)(F)S(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is KMYMDLCGVWTNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F2O7S/c1-14(2,3)11-16(7,15(4,5)6)12(20)25-9-8-10-26-13(21)17(18,19)27(22,23)24/h8-11H2,1-7H3,(H,22,23,24).
What are the key properties of 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 416.48 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 126684416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).